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Develop #13

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Create README.md
wines1 May 2, 2025
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wines1 May 2, 2025
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Update input_optim.json
wines1 Jul 8, 2025
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Update input_phonon.json
wines1 Jul 8, 2025
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Update input_surface.json
wines1 Jul 8, 2025
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Update input_scaling.json
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Update input_surface.json
wines1 Jul 8, 2025
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Update input_defect.json
wines1 Jul 8, 2025
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Update input_optim.json
wines1 Jul 8, 2025
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Update input_scaling.json
wines1 Jul 8, 2025
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Update input_phonon.json
wines1 Jul 8, 2025
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Update input_md_melt_quench.json
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Update input_md_melt_quench.json
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Update input_scaling.json
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1 change: 1 addition & 0 deletions benchmark/a-Si/README.md
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VASP Input files for melt/quench of amorphous Si
333 changes: 333 additions & 0 deletions benchmark/a-Si/melt/CONTCAR
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26 changes: 26 additions & 0 deletions benchmark/a-Si/melt/INCAR
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PREC=Accurate
ENCUT=500
GGA=BO
PARAM1=0.1833333333
PARAM2=0.22
LUSE_VDW=.TRUE.
AGGAC=0.0
ISMEAR=0
IBRION=0
MDALGO=2
ISIF=2
SMASS=1.0
SIGMA=0.1
LREAL=Auto
ISYM=0
TEBEG=2000
NSW=5000
POTIM=1.0
NCORE=2
EDIFF=1E-5
NELM=400
ISPIN=2
LCHARG=.FALSE.
LVTOT=.FALSE.
LVHAR=.FALSE.
LWAVE=.FALSE.
4 changes: 4 additions & 0 deletions benchmark/a-Si/melt/KPOINTS
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Automatic kpoint scheme
0
Gamma
1 1 1
72 changes: 72 additions & 0 deletions benchmark/a-Si/melt/POSCAR
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System
1.0
10.98726 0.0 0.0
0.0 10.98726 0.0
0.0 0.0 10.98726
Si
64
direct
0.125 0.375 0.125 Si
0.125 0.375 0.625 Si
0.125 0.875 0.125 Si
0.125 0.875 0.625 Si
0.625 0.375 0.125 Si
0.625 0.375 0.625 Si
0.625 0.875 0.125 Si
0.625 0.875 0.625 Si
0.0 0.0 0.25 Si
0.0 0.0 0.75 Si
0.0 0.5 0.25 Si
0.0 0.5 0.75 Si
0.5 0.0 0.25 Si
0.5 0.0 0.75 Si
0.5 0.5 0.25 Si
0.5 0.5 0.75 Si
0.125 0.125 0.375 Si
0.125 0.125 0.875 Si
0.125 0.625 0.375 Si
0.125 0.625 0.875 Si
0.625 0.125 0.375 Si
0.625 0.125 0.875 Si
0.625 0.625 0.375 Si
0.625 0.625 0.875 Si
0.0 0.25 0.0 Si
0.0 0.25 0.5 Si
0.0 0.75 0.0 Si
0.0 0.75 0.5 Si
0.5 0.25 0.0 Si
0.5 0.25 0.5 Si
0.5 0.75 0.0 Si
0.5 0.75 0.5 Si
0.375 0.375 0.375 Si
0.375 0.375 0.875 Si
0.375 0.875 0.375 Si
0.375 0.875 0.875 Si
0.875 0.375 0.375 Si
0.875 0.375 0.875 Si
0.875 0.875 0.375 Si
0.875 0.875 0.875 Si
0.25 0.0 0.0 Si
0.25 0.0 0.5 Si
0.25 0.5 0.0 Si
0.25 0.5 0.5 Si
0.75 0.0 0.0 Si
0.75 0.0 0.5 Si
0.75 0.5 0.0 Si
0.75 0.5 0.5 Si
0.375 0.125 0.125 Si
0.375 0.125 0.625 Si
0.375 0.625 0.125 Si
0.375 0.625 0.625 Si
0.875 0.125 0.125 Si
0.875 0.125 0.625 Si
0.875 0.625 0.125 Si
0.875 0.625 0.625 Si
0.25 0.25 0.25 Si
0.25 0.25 0.75 Si
0.25 0.75 0.25 Si
0.25 0.75 0.75 Si
0.75 0.25 0.25 Si
0.75 0.25 0.75 Si
0.75 0.75 0.25 Si
0.75 0.75 0.75 Si
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